[3-ethyl-3-hydroxy-2-methyl-6-(3-nitro-4-pyridinyl)oxan-4-yl] acetate

C15H20N2O6 — CID 66652442

IUPAC[3-ethyl-3-hydroxy-2-methyl-6-(3-nitro-4-pyridinyl)oxan-4-yl] acetate
SMILESCCC1(O)C(C)OC(c2ccncc2[N+](=O)[O-])CC1OC(C)=O
InChIInChI=1S/C15H20N2O6/c1-4-15(19)9(2)22-13(7-14(15)23-10(3)18)11-5-6-16-8-12(11)17(20)21/h5-6,8-9,13-14,19H,4,7H2,1-3H3
InChIKeyAPOFMYGEZMKIEN-UHFFFAOYSA-N
MW324.33 g/mol
LogP1.91
Rot. Bonds4

About [3-ethyl-3-hydroxy-2-methyl-6-(3-nitro-4-pyridinyl)oxan-4-yl] acetate

[3-ethyl-3-hydroxy-2-methyl-6-(3-nitro-4-pyridinyl)oxan-4-yl] acetate (PubChem CID 66652442) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is [3-ethyl-3-hydroxy-2-methyl-6-(3-nitro-4-pyridinyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[3-ethyl-3-hydroxy-2-methyl-6-(3-nitro-4-pyridinyl)oxan-4-yl] acetate
PubChem CID66652442
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name[3-ethyl-3-hydroxy-2-methyl-6-(3-nitro-4-pyridinyl)oxan-4-yl] acetate
SMILESCCC1(O)C(C)OC(c2ccncc2[N+](=O)[O-])CC1OC(C)=O
InChIInChI=1S/C15H20N2O6/c1-4-15(19)9(2)22-13(7-14(15)23-10(3)18)11-5-6-16-8-12(11)17(20)21/h5-6,8-9,13-14,19H,4,7H2,1-3H3
InChIKeyAPOFMYGEZMKIEN-UHFFFAOYSA-N
XLogP1.91
TPSA111.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-ethyl-3-hydroxy-2-methyl-6-(3-nitro-4-pyridinyl)oxan-4-yl] acetate?
The IUPAC name of [3-ethyl-3-hydroxy-2-methyl-6-(3-nitro-4-pyridinyl)oxan-4-yl] acetate (CID 66652442) is [3-ethyl-3-hydroxy-2-methyl-6-(3-nitro-4-pyridinyl)oxan-4-yl] acetate.
What is the SMILES notation for [3-ethyl-3-hydroxy-2-methyl-6-(3-nitro-4-pyridinyl)oxan-4-yl] acetate?
The canonical SMILES for [3-ethyl-3-hydroxy-2-methyl-6-(3-nitro-4-pyridinyl)oxan-4-yl] acetate is CCC1(O)C(C)OC(c2ccncc2[N+](=O)[O-])CC1OC(C)=O.
What is the InChIKey of [3-ethyl-3-hydroxy-2-methyl-6-(3-nitro-4-pyridinyl)oxan-4-yl] acetate?
The InChIKey is APOFMYGEZMKIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O6/c1-4-15(19)9(2)22-13(7-14(15)23-10(3)18)11-5-6-16-8-12(11)17(20)21/h5-6,8-9,13-14,19H,4,7H2,1-3H3.
What are the key properties of [3-ethyl-3-hydroxy-2-methyl-6-(3-nitro-4-pyridinyl)oxan-4-yl] acetate?
[3-ethyl-3-hydroxy-2-methyl-6-(3-nitro-4-pyridinyl)oxan-4-yl] acetate has a molecular weight of 324.33 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-3-hydroxy-2-methyl-6-(3-nitro-4-pyridinyl)oxan-4-yl] acetate is sourced from PubChem (CID 66652442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).